Spectroscopic Investigations, Computational Studies and Molecular Properties of Naphthalene Derivatives

Abstract

Theoretical studies have been carried out on bio active molecules such as Naphthalene (npa) and its derivatives naphthalene-2-sulfonic acid (nsa) and 1-nitroso-2-naphthol (nnol) using both Ab initio HF and DFT-B3LYP methods with 6-311++G(d,2p) basis sets. The geometrical parameters, molecular properties and vibrational spectra of nsa, nnol and npa were calculated and analyzed. Geometrical optimizations of the nsa, nnol and npa molecules were done by Density Functional Theory (DFT) using the B3LYP function and Hartree-Fock (HF) level with 6-311++G(d,2p) basis set. The optimized molecular geometry and computed vibrational spectra are compared with experimental results which show significant agreement. DFT and HF global chemical reactivity descriptors (chemical hardness, total energy, electronic chemical otential and electrophilicity) are calculated for the title molecules and used to predict their relative stability and reactivity.